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Chemical ID: 6596874

CCc1cccc(c1NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3)CC

Chemical ID:

6596874

Name [?]:

(2,6-diethylphenyl)carbamoylmethyl 4-morpholino-3-nitro-benzoate

SMILES [?]:

CCc1cccc(c1NC(=O)COC(=O)c2ccc(c(c2)[N+](=O)[O-])N3CCOCC3)CC

InChi [?]:

InChI=1/C23H27N3O6/c1-3-16-6-5-7-17(4-2)22(16)24-21(27)15-32-23(28)18-8-9-19(20(14-18)26(29)30)25-10-12-31-13-11-25/h5-9,14H,3-4,10-13,15H2,1-2H3,(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,32,2,31,5,4,6,17,18,26,30,27,29,21,12,3,7,16,19,20,10,8,14,9,25,22,11,15,23,24,28,13/E:(1,2)(3,4)(6,7)(10,11)(12,13)(16,17)(29,30)/CRV:26.5/rA:32nCCCCCCCCNCOCOCOCCCCCCN+OO-NCCOCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;d22;s22;s19;s25;s26;s27;s28;s25s29;s7;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₇N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.6736
Area:	681.682
Solvation:	-11.3684
Coulombic:	-65.1

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	10
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	441.477
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	3.65
LogP (Chemaxon):	2.98

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value